(Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane

C41H71N3S — CID 145499767

IUPAC(Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane
SMILESC=C/C(C)=C(/C)N(C)/C(=C\C(C)C1=C(C)C=CCC1)NCC1CCN(S(=C)(=C)c2ccc(C(C)C)cc2)CC1.CC.CC.CC
InChIInChI=1S/C35H53N3S.3C2H6/c1-11-27(4)30(7)37(8)35(24-29(6)34-15-13-12-14-28(34)5)36-25-31-20-22-38(23-21-31)39(9,10)33-18-16-32(17-19-33)26(2)3;3*1-2/h11-12,14,16-19,24,26,29,31,36H,1,9-10,13,15,20-23,25H2,2-8H3;3*1-2H3/b30-27-,35-24-;;;
InChIKeyIGHMZOUMGFKHPZ-HQVHJFTGSA-N
MW638.11 g/mol
LogP11.69
Rot. Bonds11

About (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane

(Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane (PubChem CID 145499767) has the molecular formula C41H71N3S and a molecular weight of 638.11 g/mol. Its IUPAC name is (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane.

Molecular Properties

Compound Name(Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane
PubChem CID145499767
Molecular FormulaC41H71N3S
Molecular Weight638.11 g/mol
Exact Mass637.54
IUPAC Name(Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane
SMILESC=C/C(C)=C(/C)N(C)/C(=C\C(C)C1=C(C)C=CCC1)NCC1CCN(S(=C)(=C)c2ccc(C(C)C)cc2)CC1.CC.CC.CC
InChIInChI=1S/C35H53N3S.3C2H6/c1-11-27(4)30(7)37(8)35(24-29(6)34-15-13-12-14-28(34)5)36-25-31-20-22-38(23-21-31)39(9,10)33-18-16-32(17-19-33)26(2)3;3*1-2/h11-12,14,16-19,24,26,29,31,36H,1,9-10,13,15,20-23,25H2,2-8H3;3*1-2H3/b30-27-,35-24-;;;
InChIKeyIGHMZOUMGFKHPZ-HQVHJFTGSA-N
XLogP11.69
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.11
LogP ≤ 511.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane?
The IUPAC name of (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane (CID 145499767) is (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane.
What is the SMILES notation for (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane?
The canonical SMILES for (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane is C=C/C(C)=C(/C)N(C)/C(=C\C(C)C1=C(C)C=CCC1)NCC1CCN(S(=C)(=C)c2ccc(C(C)C)cc2)CC1.CC.CC.CC.
What is the InChIKey of (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane?
The InChIKey is IGHMZOUMGFKHPZ-HQVHJFTGSA-N. The full InChI is InChI=1S/C35H53N3S.3C2H6/c1-11-27(4)30(7)37(8)35(24-29(6)34-15-13-12-14-28(34)5)36-25-31-20-22-38(23-21-31)39(9,10)33-18-16-32(17-19-33)26(2)3;3*1-2/h11-12,14,16-19,24,26,29,31,36H,1,9-10,13,15,20-23,25H2,2-8H3;3*1-2H3/b30-27-,35-24-;;;.
What are the key properties of (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane?
(Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane has a molecular weight of 638.11 g/mol, XLogP of 11.69, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine;ethane is sourced from PubChem (CID 145499767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).